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- ChemComp-W24: (2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: W24
NameName: (2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide

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Chemical information

Composition
Formula: C9H18N2O3S / Number of atoms: 33 / Formula weight: 234.316 / Formal charge: 0
Others

5rrd
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W24 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RRD
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N1(CCCC(C1C)C(NC)=O)S(C)(=O)=O
CACTVS 3.385CNC(=O)[CH]1CCCN([CH]1C)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CC1C(CCCN1S(=O)(=O)C)C(=O)NC

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H]1CCCN([C@H]1C)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7C[C@H]1[C@H](CCCN1S(=O)(=O)C)C(=O)NC

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InChI

InChI 1.03InChI=1S/C9H18N2O3S/c1-7-8(9(12)10-2)5-4-6-11(7)15(3,13)14/h7-8H,4-6H2,1-3H3,(H,10,12)/t7-,8-/m0/s1

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InChIKey

InChI 1.03CPUIXPUDABQXEN-YUMQZZPRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide
OpenEye OEToolkits 2.0.7(2~{S},3~{S})-~{N},2-dimethyl-1-methylsulfonyl-piperidine-3-carboxamide

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PDB entries

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PDB-5s3r:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0014

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